REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cd6_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.646 174.700 -0.091 0.000 1.109 1 T CA 0.000 61.992 62.100 -0.181 0.000 1.349 1 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 2 V N 1.570 121.453 119.914 -0.051 0.000 2.878 2 V HA 0.493 4.613 4.120 0.000 0.000 0.250 2 V C 0.692 176.817 176.094 0.053 0.000 1.075 2 V CA 0.774 63.089 62.300 0.025 0.000 1.096 2 V CB 0.286 32.116 31.823 0.011 0.000 0.724 2 V HN 0.480 nan 8.190 nan 0.000 0.467 3 L N 0.174 121.379 121.223 -0.029 0.000 2.349 3 L HA 0.618 4.958 4.340 0.000 0.000 0.278 3 L C -0.669 176.147 176.870 -0.089 0.000 0.996 3 L CA -0.330 54.515 54.840 0.009 0.000 0.825 3 L CB 1.315 43.371 42.059 -0.006 0.000 1.243 3 L HN 0.209 nan 8.230 nan 0.000 0.412 4 H N 2.052 121.122 119.070 -0.000 0.000 2.559 4 H HA 0.446 5.002 4.556 -0.000 0.000 0.343 4 H C 1.064 176.392 175.328 -0.000 0.000 1.209 4 H CA -0.425 55.623 56.048 -0.000 0.000 1.287 4 H CB 1.447 31.209 29.762 -0.000 0.000 1.650 4 H HN 0.371 nan 8.280 nan 0.000 0.567 5 V N 0.343 120.332 119.914 0.126 0.000 2.343 5 V HA -0.260 3.860 4.120 0.000 0.000 0.247 5 V C 2.101 178.230 176.094 0.059 0.000 1.051 5 V CA 1.786 64.125 62.300 0.066 0.000 1.036 5 V CB -0.508 31.344 31.823 0.048 0.000 0.654 5 V HN 0.717 nan 8.190 nan 0.000 0.451 6 Q N -0.156 119.684 119.800 0.067 0.000 2.084 6 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 6 Q C 2.354 178.374 176.000 0.033 0.000 0.978 6 Q CA 1.897 57.721 55.803 0.036 0.000 0.844 6 Q CB -0.173 28.576 28.738 0.017 0.000 0.898 6 Q HN 0.728 nan 8.270 nan 0.000 0.426 7 E N 0.224 120.454 120.200 0.050 0.000 2.153 7 E HA -0.165 4.185 4.350 0.000 0.000 0.194 7 E C 1.861 178.481 176.600 0.033 0.000 0.988 7 E CA 0.897 57.322 56.400 0.041 0.000 0.811 7 E CB -0.028 29.711 29.700 0.065 0.000 0.746 7 E HN 0.390 nan 8.360 nan 0.000 0.466 8 I N 0.415 121.007 120.570 0.036 0.000 2.406 8 I HA -0.156 4.014 4.170 0.000 0.000 0.249 8 I C 2.353 178.480 176.117 0.018 0.000 1.122 8 I CA 0.690 62.004 61.300 0.024 0.000 1.431 8 I CB -0.138 37.875 38.000 0.021 0.000 1.087 8 I HN -0.030 nan 8.210 nan 0.000 0.424 9 R N 0.664 121.175 120.500 0.019 0.000 2.148 9 R HA -0.099 4.241 4.340 0.000 0.000 0.223 9 R C 1.418 177.724 176.300 0.011 0.000 1.088 9 R CA 0.980 57.088 56.100 0.014 0.000 0.985 9 R CB -0.201 30.108 30.300 0.014 0.000 0.880 9 R HN 0.349 nan 8.270 nan 0.000 0.451 10 D N 0.398 120.805 120.400 0.011 0.000 2.234 10 D HA -0.019 4.621 4.640 0.000 0.000 0.205 10 D C 0.865 177.169 176.300 0.007 0.000 0.962 10 D CA 0.730 54.735 54.000 0.008 0.000 0.855 10 D CB 0.127 40.931 40.800 0.007 0.000 0.951 10 D HN 0.118 nan 8.370 nan 0.000 0.500 11 M N 0.214 119.819 119.600 0.009 0.000 2.245 11 M HA 0.015 4.495 4.480 0.000 0.000 0.330 11 M C 0.863 177.167 176.300 0.006 0.000 1.098 11 M CA 0.556 55.861 55.300 0.008 0.000 1.172 11 M CB 0.836 33.442 32.600 0.009 0.000 1.467 11 M HN -0.226 nan 8.290 nan 0.000 0.454 12 T N 1.254 115.811 114.554 0.005 0.000 2.902 12 T HA 0.240 4.590 4.350 0.000 0.000 0.280 12 T C -1.787 172.915 174.700 0.004 0.000 0.992 12 T CA -1.868 60.234 62.100 0.004 0.000 1.015 12 T CB 1.145 70.015 68.868 0.003 0.000 1.044 12 T HN 0.391 nan 8.240 nan 0.000 0.520 13 P HA -0.105 nan 4.420 nan 0.000 0.217 13 P C 0.957 178.259 177.300 0.003 0.000 1.151 13 P CA 1.220 64.322 63.100 0.003 0.000 0.849 13 P CB 0.065 31.767 31.700 0.003 0.000 0.787 14 A N -0.708 122.114 122.820 0.003 0.000 2.066 14 A HA -0.148 4.172 4.320 0.000 0.000 0.218 14 A C 2.010 179.596 177.584 0.003 0.000 1.157 14 A CA 1.232 53.270 52.037 0.003 0.000 0.670 14 A CB -0.825 18.176 19.000 0.002 0.000 0.804 14 A HN 0.197 nan 8.150 nan 0.000 0.453 15 E N -0.666 119.536 120.200 0.004 0.000 2.299 15 E HA -0.038 4.312 4.350 0.000 0.000 0.193 15 E C 2.151 178.754 176.600 0.005 0.000 0.998 15 E CA 0.268 56.671 56.400 0.004 0.000 0.851 15 E CB 0.009 29.712 29.700 0.005 0.000 0.795 15 E HN 0.517 nan 8.360 nan 0.000 0.492 16 R N 0.637 121.140 120.500 0.005 0.000 2.075 16 R HA -0.016 4.324 4.340 0.000 0.000 0.226 16 R C 2.011 178.314 176.300 0.004 0.000 1.114 16 R CA 0.648 56.751 56.100 0.005 0.000 0.972 16 R CB 0.078 30.381 30.300 0.005 0.000 0.869 16 R HN 0.067 nan 8.270 nan 0.000 0.437 17 E N 0.558 120.760 120.200 0.003 0.000 2.204 17 E HA -0.107 4.243 4.350 0.000 0.000 0.194 17 E C 1.742 178.343 176.600 0.002 0.000 0.989 17 E CA 1.018 57.419 56.400 0.002 0.000 0.824 17 E CB 0.134 29.835 29.700 0.002 0.000 0.756 17 E HN 0.301 nan 8.360 nan 0.000 0.477 18 A N 0.846 123.668 122.820 0.003 0.000 1.935 18 A HA -0.112 4.208 4.320 0.000 0.000 0.214 18 A C 2.025 179.611 177.584 0.003 0.000 1.178 18 A CA 1.199 53.238 52.037 0.003 0.000 0.640 18 A CB -0.096 18.906 19.000 0.003 0.000 0.825 18 A HN 0.057 nan 8.150 nan 0.000 0.447 19 E N -0.493 119.710 120.200 0.004 0.000 2.216 19 E HA -0.041 4.309 4.350 0.000 0.000 0.192 19 E C 1.665 178.267 176.600 0.003 0.000 0.988 19 E CA 0.526 56.928 56.400 0.004 0.000 0.834 19 E CB -0.242 29.461 29.700 0.006 0.000 0.772 19 E HN 0.382 nan 8.360 nan 0.000 0.479 20 L N 0.670 121.894 121.223 0.002 0.000 2.044 20 L HA -0.070 4.270 4.340 0.000 0.000 0.205 20 L C 1.600 178.471 176.870 0.000 0.000 1.075 20 L CA 1.886 56.727 54.840 0.001 0.000 0.747 20 L CB -0.398 41.661 42.059 0.001 0.000 0.903 20 L HN 0.082 nan 8.230 nan 0.000 0.435 21 D N -0.664 119.737 120.400 0.001 0.000 2.264 21 D HA -0.152 4.488 4.640 0.000 0.000 0.208 21 D C 1.393 177.693 176.300 0.001 0.000 0.966 21 D CA 0.861 54.861 54.000 0.001 0.000 0.864 21 D CB 0.175 40.976 40.800 0.001 0.000 0.933 21 D HN 0.419 nan 8.370 nan 0.000 0.499 22 D N -0.101 120.300 120.400 0.001 0.000 2.162 22 D HA 0.009 4.649 4.640 0.000 0.000 0.203 22 D C 2.242 178.542 176.300 0.000 0.000 0.967 22 D CA 0.254 54.254 54.000 0.001 0.000 0.840 22 D CB 0.121 40.923 40.800 0.002 0.000 0.972 22 D HN 0.238 nan 8.370 nan 0.000 0.482 23 L N 0.286 121.509 121.223 -0.000 0.000 2.270 23 L HA 0.012 4.352 4.340 0.000 0.000 0.210 23 L C 2.242 179.110 176.870 -0.002 0.000 1.104 23 L CA 0.629 55.468 54.840 -0.002 0.000 0.804 23 L CB 0.011 42.069 42.059 -0.003 0.000 0.937 23 L HN -0.107 nan 8.230 nan 0.000 0.450 24 K N -0.475 119.924 120.400 -0.002 0.000 2.155 24 K HA -0.067 4.253 4.320 0.000 0.000 0.203 24 K C 1.974 178.574 176.600 -0.001 0.000 1.052 24 K CA 1.398 57.684 56.287 -0.002 0.000 0.948 24 K CB 0.018 32.517 32.500 -0.001 0.000 0.728 24 K HN 0.243 nan 8.250 nan 0.000 0.448 25 T N 0.727 115.281 114.554 -0.001 0.000 2.896 25 T HA -0.093 4.257 4.350 0.000 0.000 0.263 25 T C 1.631 176.330 174.700 -0.001 0.000 1.050 25 T CA 0.860 62.960 62.100 -0.001 0.000 1.140 25 T CB 0.064 68.932 68.868 -0.000 0.000 0.877 25 T HN 0.305 nan 8.240 nan 0.000 0.457 26 E N 0.393 120.593 120.200 -0.001 0.000 2.208 26 E HA -0.054 4.296 4.350 0.000 0.000 0.193 26 E C 2.026 178.624 176.600 -0.002 0.000 0.988 26 E CA 0.459 56.858 56.400 -0.001 0.000 0.828 26 E CB -0.030 29.669 29.700 -0.001 0.000 0.763 26 E HN 0.265 nan 8.360 nan 0.000 0.478 27 L N 0.530 121.752 121.223 -0.003 0.000 2.109 27 L HA -0.066 4.274 4.340 0.000 0.000 0.207 27 L C 2.111 178.980 176.870 -0.002 0.000 1.086 27 L CA 1.086 55.924 54.840 -0.003 0.000 0.760 27 L CB -0.301 41.756 42.059 -0.004 0.000 0.910 27 L HN 0.162 nan 8.230 nan 0.000 0.437 28 L N -0.044 121.178 121.223 -0.002 0.000 2.093 28 L HA -0.121 4.219 4.340 0.000 0.000 0.208 28 L C 1.820 178.689 176.870 -0.001 0.000 1.085 28 L CA 1.431 56.270 54.840 -0.002 0.000 0.755 28 L CB -0.627 41.431 42.059 -0.001 0.000 0.904 28 L HN 0.364 nan 8.230 nan 0.000 0.435 29 N N -0.795 117.904 118.700 -0.001 0.000 2.461 29 N HA 0.067 4.807 4.740 0.000 0.000 0.188 29 N C 1.286 176.795 175.510 -0.001 0.000 1.134 29 N CA 0.846 53.895 53.050 -0.001 0.000 0.878 29 N CB 0.280 38.767 38.487 -0.001 0.000 0.972 29 N HN 0.425 nan 8.380 nan 0.000 0.456 30 A N 0.364 123.183 122.820 -0.002 0.000 2.013 30 A HA 0.172 4.492 4.320 0.000 0.000 0.204 30 A C 2.121 179.703 177.584 -0.002 0.000 1.262 30 A CA 0.092 52.128 52.037 -0.002 0.000 0.800 30 A CB 0.167 19.166 19.000 -0.003 0.000 0.909 30 A HN 0.038 nan 8.150 nan 0.000 0.472 31 R N -0.095 120.404 120.500 -0.002 0.000 2.189 31 R HA 0.073 4.413 4.340 0.000 0.000 0.218 31 R C 2.174 178.473 176.300 -0.002 0.000 1.074 31 R CA 0.899 56.998 56.100 -0.002 0.000 0.991 31 R CB -0.199 30.100 30.300 -0.002 0.000 0.883 31 R HN 0.483 nan 8.270 nan 0.000 0.457 32 A N 0.411 123.230 122.820 -0.001 0.000 1.968 32 A HA -0.047 4.273 4.320 0.000 0.000 0.217 32 A C 2.140 179.723 177.584 -0.001 0.000 1.169 32 A CA 0.889 52.925 52.037 -0.001 0.000 0.638 32 A CB -0.070 18.930 19.000 -0.001 0.000 0.812 32 A HN 0.094 nan 8.150 nan 0.000 0.446 33 V N -0.263 119.650 119.914 -0.001 0.000 2.719 33 V HA -0.195 3.925 4.120 0.000 0.000 0.252 33 V C 2.499 178.593 176.094 -0.001 0.000 1.065 33 V CA 1.915 64.215 62.300 -0.001 0.000 1.086 33 V CB -0.570 31.252 31.823 -0.001 0.000 0.700 33 V HN 0.733 nan 8.190 nan 0.000 0.467 34 Q N -0.186 119.613 119.800 -0.001 0.000 2.311 34 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 34 Q C 2.134 178.133 176.000 -0.001 0.000 0.954 34 Q CA 1.154 56.956 55.803 -0.002 0.000 0.885 34 Q CB -0.057 28.680 28.738 -0.002 0.000 0.963 34 Q HN 0.648 nan 8.270 nan 0.000 0.471 35 A N 0.012 122.831 122.820 -0.001 0.000 2.016 35 A HA 0.130 4.450 4.320 0.000 0.000 0.217 35 A C 1.977 179.561 177.584 -0.001 0.000 1.162 35 A CA 1.057 53.093 52.037 -0.001 0.000 0.662 35 A CB -0.260 18.739 19.000 -0.001 0.000 0.812 35 A HN 0.412 nan 8.150 nan 0.000 0.450 36 A N -1.360 121.460 122.820 -0.001 0.000 2.251 36 A HA 0.430 4.750 4.320 0.000 0.000 0.209 36 A C 1.605 179.189 177.584 -0.001 0.000 1.187 36 A CA 0.978 53.015 52.037 -0.001 0.000 0.823 36 A CB -0.913 18.087 19.000 -0.001 0.000 0.846 36 A HN 1.793 nan 8.150 nan 0.000 0.486 37 G N -0.558 108.242 108.800 -0.001 0.000 2.272 37 G HA2 -0.011 3.949 3.960 0.000 0.000 0.280 37 G HA3 -0.011 3.949 3.960 0.000 0.000 0.280 37 G C 0.595 175.495 174.900 -0.001 0.000 1.067 37 G CA 0.257 45.357 45.100 -0.001 0.000 0.902 37 G HN 1.312 nan 8.290 nan 0.000 0.500 38 G N -1.200 107.599 108.800 -0.001 0.000 2.441 38 G HA2 0.633 4.593 3.960 0.000 0.000 0.243 38 G HA3 0.633 4.593 3.960 0.000 0.000 0.243 38 G C 1.066 175.966 174.900 -0.001 0.000 1.281 38 G CA 0.407 45.507 45.100 -0.001 0.000 0.854 38 G HN 1.363 nan 8.290 nan 0.000 0.560 39 A N 3.003 125.822 122.820 -0.001 0.000 1.984 39 A HA 0.220 4.540 4.320 0.000 0.000 0.214 39 A C 0.165 177.748 177.584 -0.001 0.000 1.173 39 A CA 0.533 52.570 52.037 -0.001 0.000 0.673 39 A CB -0.425 18.575 19.000 -0.000 0.000 0.830 39 A HN 0.567 nan 8.150 nan 0.000 0.453 40 P HA 0.143 nan 4.420 nan 0.000 0.254 40 P C -0.413 176.887 177.300 -0.001 0.000 1.631 40 P CA 0.038 63.138 63.100 -0.000 0.000 0.861 40 P CB -0.375 31.324 31.700 -0.000 0.000 1.663 41 E N 1.049 121.249 120.200 -0.001 0.000 2.392 41 E HA 0.193 4.543 4.350 0.000 0.000 0.256 41 E C 0.109 176.708 176.600 -0.001 0.000 1.145 41 E CA -0.201 56.198 56.400 -0.001 0.000 0.929 41 E CB 0.408 30.107 29.700 -0.002 0.000 0.998 41 E HN 0.115 nan 8.360 nan 0.000 0.442 42 N N 1.787 120.486 118.700 -0.002 0.000 2.648 42 N HA 0.167 4.907 4.740 0.000 0.000 0.261 42 N C -2.304 173.204 175.510 -0.003 0.000 1.138 42 N CA -1.155 51.894 53.050 -0.002 0.000 0.804 42 N CB 1.473 39.959 38.487 -0.002 0.000 1.237 42 N HN 0.183 nan 8.380 nan 0.000 0.532 43 P HA -0.069 nan 4.420 nan 0.000 0.220 43 P C 1.303 178.599 177.300 -0.005 0.000 1.144 43 P CA 0.933 64.030 63.100 -0.004 0.000 0.800 43 P CB 0.425 32.123 31.700 -0.003 0.000 0.772 44 G N -0.902 107.895 108.800 -0.006 0.000 2.492 44 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 44 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 44 G C 1.692 176.586 174.900 -0.010 0.000 1.147 44 G CA 0.035 45.130 45.100 -0.008 0.000 0.809 44 G HN 0.176 nan 8.290 nan 0.000 0.533 45 R N -0.059 120.436 120.500 -0.008 0.000 2.075 45 R HA 0.132 4.472 4.340 0.000 0.000 0.232 45 R C 2.355 178.649 176.300 -0.009 0.000 1.126 45 R CA 0.957 57.052 56.100 -0.009 0.000 0.963 45 R CB -0.311 29.985 30.300 -0.006 0.000 0.858 45 R HN 0.384 nan 8.270 nan 0.000 0.435 46 I N 0.999 121.565 120.570 -0.007 0.000 2.454 46 I HA -0.269 3.901 4.170 0.000 0.000 0.254 46 I C 2.265 178.377 176.117 -0.009 0.000 1.156 46 I CA 1.321 62.617 61.300 -0.007 0.000 1.433 46 I CB -0.011 37.986 38.000 -0.005 0.000 1.082 46 I HN 0.164 nan 8.210 nan 0.000 0.432 47 K N 0.328 120.722 120.400 -0.010 0.000 2.076 47 K HA -0.142 4.178 4.320 0.000 0.000 0.204 47 K C 1.930 178.521 176.600 -0.015 0.000 1.051 47 K CA 0.984 57.264 56.287 -0.011 0.000 0.949 47 K CB 0.054 32.548 32.500 -0.011 0.000 0.726 47 K HN 0.207 nan 8.250 nan 0.000 0.443 48 E N 1.057 121.247 120.200 -0.018 0.000 2.106 48 E HA -0.155 4.195 4.350 0.000 0.000 0.192 48 E C 2.089 178.676 176.600 -0.022 0.000 0.984 48 E CA 0.734 57.120 56.400 -0.024 0.000 0.806 48 E CB -0.118 29.565 29.700 -0.029 0.000 0.750 48 E HN 0.333 nan 8.360 nan 0.000 0.458 49 L N 0.460 121.673 121.223 -0.016 0.000 2.131 49 L HA -0.181 4.159 4.340 0.000 0.000 0.210 49 L C 2.600 179.462 176.870 -0.012 0.000 1.092 49 L CA 1.178 56.010 54.840 -0.013 0.000 0.759 49 L CB -0.131 41.923 42.059 -0.009 0.000 0.903 49 L HN 0.033 nan 8.230 nan 0.000 0.435 50 R N -0.507 119.986 120.500 -0.012 0.000 2.073 50 R HA -0.099 4.241 4.340 0.000 0.000 0.229 50 R C 2.259 178.552 176.300 -0.013 0.000 1.120 50 R CA 0.942 57.035 56.100 -0.011 0.000 0.967 50 R CB -0.110 30.185 30.300 -0.009 0.000 0.862 50 R HN 0.295 nan 8.270 nan 0.000 0.436 51 K N 0.360 120.750 120.400 -0.017 0.000 2.097 51 K HA -0.019 4.301 4.320 0.000 0.000 0.205 51 K C 2.110 178.697 176.600 -0.022 0.000 1.050 51 K CA 1.151 57.426 56.287 -0.020 0.000 0.938 51 K CB -0.028 32.456 32.500 -0.026 0.000 0.718 51 K HN 0.112 nan 8.250 nan 0.000 0.442 52 A N 1.489 124.295 122.820 -0.023 0.000 1.898 52 A HA -0.121 4.199 4.320 0.000 0.000 0.216 52 A C 2.075 179.651 177.584 -0.013 0.000 1.181 52 A CA 1.155 53.179 52.037 -0.022 0.000 0.620 52 A CB -0.476 18.511 19.000 -0.022 0.000 0.819 52 A HN 0.153 nan 8.150 nan 0.000 0.442 53 I N -0.379 120.185 120.570 -0.011 0.000 2.315 53 I HA -0.250 3.920 4.170 0.000 0.000 0.248 53 I C 2.924 179.037 176.117 -0.006 0.000 1.117 53 I CA 0.966 62.261 61.300 -0.007 0.000 1.404 53 I CB -0.240 37.756 38.000 -0.006 0.000 1.071 53 I HN 0.364 nan 8.210 nan 0.000 0.419 54 A N 0.674 123.489 122.820 -0.008 0.000 1.930 54 A HA -0.176 4.144 4.320 0.000 0.000 0.217 54 A C 2.377 179.957 177.584 -0.006 0.000 1.175 54 A CA 1.287 53.319 52.037 -0.007 0.000 0.627 54 A CB -0.471 18.524 19.000 -0.008 0.000 0.815 54 A HN 0.296 nan 8.150 nan 0.000 0.443 55 R N -0.592 119.903 120.500 -0.009 0.000 2.075 55 R HA -0.004 4.336 4.340 0.000 0.000 0.232 55 R C 1.958 178.256 176.300 -0.002 0.000 1.126 55 R CA 1.542 57.637 56.100 -0.007 0.000 0.963 55 R CB -0.416 29.877 30.300 -0.012 0.000 0.858 55 R HN 0.577 nan 8.270 nan 0.000 0.435 56 I N 0.798 121.366 120.570 -0.002 0.000 2.252 56 I HA -0.251 3.919 4.170 0.000 0.000 0.245 56 I C 2.079 178.196 176.117 0.001 0.000 1.102 56 I CA 1.326 62.626 61.300 0.001 0.000 1.385 56 I CB -0.201 37.799 38.000 0.001 0.000 1.064 56 I HN 0.086 nan 8.210 nan 0.000 0.414 57 K N 0.217 120.617 120.400 -0.001 0.000 2.209 57 K HA -0.115 4.205 4.320 0.000 0.000 0.204 57 K C 2.041 178.641 176.600 -0.000 0.000 1.048 57 K CA 1.617 57.904 56.287 -0.001 0.000 0.940 57 K CB -0.160 32.339 32.500 -0.001 0.000 0.729 57 K HN 0.349 nan 8.250 nan 0.000 0.451 58 T N 1.441 115.995 114.554 -0.000 0.000 2.809 58 T HA -0.019 4.331 4.350 0.000 0.000 0.260 58 T C 1.767 176.468 174.700 0.002 0.000 1.039 58 T CA 0.664 62.764 62.100 0.000 0.000 1.141 58 T CB 0.027 68.894 68.868 -0.000 0.000 0.869 58 T HN 0.026 nan 8.240 nan 0.000 0.437 59 I N 1.838 122.410 120.570 0.003 0.000 2.315 59 I HA -0.105 4.065 4.170 0.000 0.000 0.248 59 I C 2.470 178.590 176.117 0.004 0.000 1.117 59 I CA 1.244 62.547 61.300 0.004 0.000 1.404 59 I CB -1.329 36.674 38.000 0.007 0.000 1.071 59 I HN 0.360 nan 8.210 nan 0.000 0.419 60 Q N 0.451 120.253 119.800 0.003 0.000 2.124 60 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 60 Q C 2.325 178.327 176.000 0.002 0.000 0.977 60 Q CA 1.620 57.425 55.803 0.003 0.000 0.850 60 Q CB -0.362 28.377 28.738 0.002 0.000 0.901 60 Q HN 0.619 nan 8.270 nan 0.000 0.429 61 G N 0.640 109.441 108.800 0.002 0.000 2.403 61 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 61 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 61 G C 1.066 175.967 174.900 0.002 0.000 1.154 61 G CA 0.490 45.591 45.100 0.001 0.000 0.784 61 G HN 0.295 nan 8.290 nan 0.000 0.538 62 E N 0.359 120.560 120.200 0.002 0.000 2.047 62 E HA -0.080 4.270 4.350 0.000 0.000 0.191 62 E C 2.217 178.819 176.600 0.003 0.000 0.987 62 E CA 0.903 57.304 56.400 0.003 0.000 0.799 62 E CB 0.012 29.714 29.700 0.003 0.000 0.752 62 E HN 0.270 nan 8.360 nan 0.000 0.449 63 E N -0.306 119.896 120.200 0.003 0.000 2.511 63 E HA -0.001 4.349 4.350 0.000 0.000 0.196 63 E C 0.769 177.370 176.600 0.002 0.000 1.066 63 E CA 0.639 57.041 56.400 0.003 0.000 0.871 63 E CB 0.349 30.052 29.700 0.004 0.000 0.863 63 E HN 0.373 nan 8.360 nan 0.000 0.520 64 G N 2.357 111.158 108.800 0.002 0.000 2.289 64 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 64 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 64 G C -0.577 174.325 174.900 0.002 0.000 1.089 64 G CA 0.487 45.588 45.100 0.002 0.000 0.939 64 G HN 0.346 nan 8.290 nan 0.000 0.499 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000